2-chloro-4-[2-(4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]benzoic acid

C23H22ClNO4 — CID 138653783

IUPAC2-chloro-4-[2-(4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]benzoic acid
SMILESCOCCCc1cnc(-c2ccc(OC)cc2)c(-c2ccc(C(=O)O)c(Cl)c2)c1
InChIInChI=1S/C23H22ClNO4/c1-28-11-3-4-15-12-20(17-7-10-19(23(26)27)21(24)13-17)22(25-14-15)16-5-8-18(29-2)9-6-16/h5-10,12-14H,3-4,11H2,1-2H3,(H,26,27)
InChIKeyQWBGCBNLAIWMFF-UHFFFAOYSA-N
MW411.89 g/mol
LogP5.35
Rot. Bonds8

About 2-chloro-4-[2-(4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]benzoic acid

2-chloro-4-[2-(4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]benzoic acid (PubChem CID 138653783) has the molecular formula C23H22ClNO4 and a molecular weight of 411.89 g/mol. Its IUPAC name is 2-chloro-4-[2-(4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[2-(4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]benzoic acid
PubChem CID138653783
Molecular FormulaC23H22ClNO4
Molecular Weight411.89 g/mol
Exact Mass411.12
IUPAC Name2-chloro-4-[2-(4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]benzoic acid
SMILESCOCCCc1cnc(-c2ccc(OC)cc2)c(-c2ccc(C(=O)O)c(Cl)c2)c1
InChIInChI=1S/C23H22ClNO4/c1-28-11-3-4-15-12-20(17-7-10-19(23(26)27)21(24)13-17)22(25-14-15)16-5-8-18(29-2)9-6-16/h5-10,12-14H,3-4,11H2,1-2H3,(H,26,27)
InChIKeyQWBGCBNLAIWMFF-UHFFFAOYSA-N
XLogP5.35
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.89
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-(4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]benzoic acid?
The IUPAC name of 2-chloro-4-[2-(4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]benzoic acid (CID 138653783) is 2-chloro-4-[2-(4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[2-(4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[2-(4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]benzoic acid is COCCCc1cnc(-c2ccc(OC)cc2)c(-c2ccc(C(=O)O)c(Cl)c2)c1.
What is the InChIKey of 2-chloro-4-[2-(4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]benzoic acid?
The InChIKey is QWBGCBNLAIWMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO4/c1-28-11-3-4-15-12-20(17-7-10-19(23(26)27)21(24)13-17)22(25-14-15)16-5-8-18(29-2)9-6-16/h5-10,12-14H,3-4,11H2,1-2H3,(H,26,27).
What are the key properties of 2-chloro-4-[2-(4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]benzoic acid?
2-chloro-4-[2-(4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]benzoic acid has a molecular weight of 411.89 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-(4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]benzoic acid is sourced from PubChem (CID 138653783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).